World Journal of
Pharmaceutical and Life Sciences

PREDICTIVE COMPARATIVE QSAR ANALYSIS OF AS NITROTRIAZOLE- AND IMIDAZOLE-BASED AMIDES DERIVATIVES MYCOBACTERIUM TUBERCULOSIS H37RV INHIBITORS

Mahesh. B. Palkar and Chanabasayya. M. Vastrad

ABSTRACT

Antitubercular activities of Nitrotriazole- and imidazole-based amides Derivatives series were subjected to Quantitative Structure Activity Relationship (QSAR) Analysis with an effort to derive and understand a correlation between the biological activity as response variable and different molecular descriptors as independent variables. QSAR models are built using 40 molecular descriptors dataset. Different statistical regression expressions were got using Partial Least Squares (PLS), Multiple Linear Regression (MLR) and Principal Component Regression (PCR) techniques. The among these technique, Multiple Linear Regression (MLR) technique has shown very promising result as compared to PLS technique A QSAR model was build by a training set of 30 molecular structures with correlation coefficient ( ) of 0.8340 , significant cross validated correlation coefficient ( ) is 0.8123, is 28.1025, for external test set ( is 0.7945, coefficient of correlation of predicted data set ) is 0.5678 and degree of freedom is 22 by Multiple Linear Regression Technique.

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